S-[5,9,10,14,15,19,20-heptakis(benzoylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl] benzenecarbothioate

C72H42N8O8S8 — CID 134871610

IUPACS-[5,9,10,14,15,19,20-heptakis(benzoylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl] benzenecarbothioate
SMILESO=C(SC1=C(SC(=O)c2ccccc2)c2nc1nc1[nH]c(nc3nc(nc4[nH]c(n2)c(SC(=O)c2ccccc2)c4SC(=O)c2ccccc2)C(SC(=O)c2ccccc2)=C3SC(=O)c2ccccc2)c(SC(=O)c2ccccc2)c1SC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C72H42N8O8S8/c81-65(41-25-9-1-10-26-41)89-49-50(90-66(82)42-27-11-2-12-28-42)58-73-57(49)77-59-51(91-67(83)43-29-13-3-14-30-43)52(92-68(84)44-31-15-4-16-32-44)61(74-59)79-63-55(95-71(87)47-37-21-7-22-38-47)56(96-72(88)48-39-23-8-24-40-48)64(76-63)80-62-54(94-70(86)46-35-19-6-20-36-46)53(60(75-62)78-58)93-69(85)45-33-17-5-18-34-45/h1-40H,(H2,73,74,75,76,77,78,79,80)
InChIKeyXMTKFBGMZFXYSZ-UHFFFAOYSA-N
MW1403.71 g/mol
LogP17.57
Rot. Bonds16

About S-[5,9,10,14,15,19,20-heptakis(benzoylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl] benzenecarbothioate

S-[5,9,10,14,15,19,20-heptakis(benzoylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl] benzenecarbothioate (PubChem CID 134871610) has the molecular formula C72H42N8O8S8 and a molecular weight of 1403.71 g/mol. Its IUPAC name is S-[5,9,10,14,15,19,20-heptakis(benzoylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl] benzenecarbothioate.

Molecular Properties

Compound NameS-[5,9,10,14,15,19,20-heptakis(benzoylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl] benzenecarbothioate
PubChem CID134871610
Molecular FormulaC72H42N8O8S8
Molecular Weight1403.71 g/mol
Exact Mass1402.09
IUPAC NameS-[5,9,10,14,15,19,20-heptakis(benzoylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl] benzenecarbothioate
SMILESO=C(SC1=C(SC(=O)c2ccccc2)c2nc1nc1[nH]c(nc3nc(nc4[nH]c(n2)c(SC(=O)c2ccccc2)c4SC(=O)c2ccccc2)C(SC(=O)c2ccccc2)=C3SC(=O)c2ccccc2)c(SC(=O)c2ccccc2)c1SC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C72H42N8O8S8/c81-65(41-25-9-1-10-26-41)89-49-50(90-66(82)42-27-11-2-12-28-42)58-73-57(49)77-59-51(91-67(83)43-29-13-3-14-30-43)52(92-68(84)44-31-15-4-16-32-44)61(74-59)79-63-55(95-71(87)47-37-21-7-22-38-47)56(96-72(88)48-39-23-8-24-40-48)64(76-63)80-62-54(94-70(86)46-35-19-6-20-36-46)53(60(75-62)78-58)93-69(85)45-33-17-5-18-34-45/h1-40H,(H2,73,74,75,76,77,78,79,80)
InChIKeyXMTKFBGMZFXYSZ-UHFFFAOYSA-N
XLogP17.57
TPSA245.48 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001403.71
LogP ≤ 517.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[5,9,10,14,15,19,20-heptakis(benzoylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl] benzenecarbothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[5,9,10,14,15,19,20-heptakis(benzoylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl] benzenecarbothioate?
The IUPAC name of S-[5,9,10,14,15,19,20-heptakis(benzoylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl] benzenecarbothioate (CID 134871610) is S-[5,9,10,14,15,19,20-heptakis(benzoylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl] benzenecarbothioate.
What is the SMILES notation for S-[5,9,10,14,15,19,20-heptakis(benzoylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl] benzenecarbothioate?
The canonical SMILES for S-[5,9,10,14,15,19,20-heptakis(benzoylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl] benzenecarbothioate is O=C(SC1=C(SC(=O)c2ccccc2)c2nc1nc1[nH]c(nc3nc(nc4[nH]c(n2)c(SC(=O)c2ccccc2)c4SC(=O)c2ccccc2)C(SC(=O)c2ccccc2)=C3SC(=O)c2ccccc2)c(SC(=O)c2ccccc2)c1SC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of S-[5,9,10,14,15,19,20-heptakis(benzoylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl] benzenecarbothioate?
The InChIKey is XMTKFBGMZFXYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H42N8O8S8/c81-65(41-25-9-1-10-26-41)89-49-50(90-66(82)42-27-11-2-12-28-42)58-73-57(49)77-59-51(91-67(83)43-29-13-3-14-30-43)52(92-68(84)44-31-15-4-16-32-44)61(74-59)79-63-55(95-71(87)47-37-21-7-22-38-47)56(96-72(88)48-39-23-8-24-40-48)64(76-63)80-62-54(94-70(86)46-35-19-6-20-36-46)53(60(75-62)78-58)93-69(85)45-33-17-5-18-34-45/h1-40H,(H2,73,74,75,76,77,78,79,80).
What are the key properties of S-[5,9,10,14,15,19,20-heptakis(benzoylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl] benzenecarbothioate?
S-[5,9,10,14,15,19,20-heptakis(benzoylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl] benzenecarbothioate has a molecular weight of 1403.71 g/mol, XLogP of 17.57, 16 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5,9,10,14,15,19,20-heptakis(benzoylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl] benzenecarbothioate is sourced from PubChem (CID 134871610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).